Apply override to Fix classes

This commit is contained in:
Richard Berger
2022-01-21 14:45:53 -05:00
parent f83271aa40
commit ff3f762499
316 changed files with 2246 additions and 2314 deletions

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@ -21,16 +21,15 @@ namespace LAMMPS_NS {
class FixNHAsphere : public FixNH { class FixNHAsphere : public FixNH {
public: public:
FixNHAsphere(class LAMMPS *, int, char **); FixNHAsphere(class LAMMPS *, int, char **);
virtual ~FixNHAsphere() {} void init() override;
void init();
protected: protected:
double dtq; double dtq;
class AtomVecEllipsoid *avec; class AtomVecEllipsoid *avec;
void nve_v(); void nve_v() override;
void nve_x(); void nve_x() override;
void nh_v_temp(); void nh_v_temp() override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPHAsphere : public FixNHAsphere { class FixNPHAsphere : public FixNHAsphere {
public: public:
FixNPHAsphere(class LAMMPS *, int, char **); FixNPHAsphere(class LAMMPS *, int, char **);
~FixNPHAsphere() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPTAsphere : public FixNHAsphere { class FixNPTAsphere : public FixNHAsphere {
public: public:
FixNPTAsphere(class LAMMPS *, int, char **); FixNPTAsphere(class LAMMPS *, int, char **);
~FixNPTAsphere() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixNVEAsphere : public FixNVE { class FixNVEAsphere : public FixNVE {
public: public:
FixNVEAsphere(class LAMMPS *, int, char **); FixNVEAsphere(class LAMMPS *, int, char **);
void init(); void init() override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
private: private:
double dtq; double dtq;

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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class FixNVEAsphereNoforce : public FixNVENoforce { class FixNVEAsphereNoforce : public FixNVENoforce {
public: public:
FixNVEAsphereNoforce(class LAMMPS *, int, char **); FixNVEAsphereNoforce(class LAMMPS *, int, char **);
void initial_integrate(int); void initial_integrate(int) override;
void init(); void init() override;
private: private:
double dtq; double dtq;

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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
class FixNVELine : public FixNVE { class FixNVELine : public FixNVE {
public: public:
FixNVELine(class LAMMPS *, int, char **); FixNVELine(class LAMMPS *, int, char **);
~FixNVELine() {} int setmask() override;
int setmask(); void init() override;
void init(); void initial_integrate(int) override;
void initial_integrate(int); void final_integrate() override;
void final_integrate();
private: private:
double MINUSPI, TWOPI; double MINUSPI, TWOPI;

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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
class FixNVETri : public FixNVE { class FixNVETri : public FixNVE {
public: public:
FixNVETri(class LAMMPS *, int, char **); FixNVETri(class LAMMPS *, int, char **);
~FixNVETri() {} int setmask() override;
int setmask(); void init() override;
void init(); void initial_integrate(int) override;
void initial_integrate(int); void final_integrate() override;
void final_integrate();
private: private:
double dtq; double dtq;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNVTAsphere : public FixNHAsphere { class FixNVTAsphere : public FixNHAsphere {
public: public:
FixNVTAsphere(class LAMMPS *, int, char **); FixNVTAsphere(class LAMMPS *, int, char **);
~FixNVTAsphere() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -30,26 +30,26 @@ namespace LAMMPS_NS {
class FixBocs : public Fix { class FixBocs : public Fix {
public: public:
FixBocs(class LAMMPS *, int, char **); // MRD NJD FixBocs(class LAMMPS *, int, char **); // MRD NJD
virtual ~FixBocs(); // MRD NJD ~FixBocs() override; // MRD NJD
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void setup(int); void setup(int) override;
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
void pre_force_respa(int, int, int); void pre_force_respa(int, int, int) override;
void final_integrate_respa(int, int); void final_integrate_respa(int, int) override;
virtual void pre_exchange(); void pre_exchange() override;
double compute_scalar(); double compute_scalar() override;
virtual double compute_vector(int); double compute_vector(int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
virtual int pack_restart_data(double *); // pack restart data virtual int pack_restart_data(double *); // pack restart data
virtual void restart(char *); void restart(char *) override;
int modify_param(int, char **); int modify_param(int, char **) override;
void reset_target(double); void reset_target(double) override;
void reset_dt(); void reset_dt() override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
double memory_usage(); double memory_usage() override;
protected: protected:
int dimension, which; int dimension, which;

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@ -21,16 +21,15 @@ namespace LAMMPS_NS {
class FixNHBody : public FixNH { class FixNHBody : public FixNH {
public: public:
FixNHBody(class LAMMPS *, int, char **); FixNHBody(class LAMMPS *, int, char **);
virtual ~FixNHBody() {} void init() override;
void init();
protected: protected:
double dtq; double dtq;
class AtomVecBody *avec; class AtomVecBody *avec;
void nve_v(); void nve_v() override;
void nve_x(); void nve_x() override;
void nh_v_temp(); void nh_v_temp() override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPHBody : public FixNHBody { class FixNPHBody : public FixNHBody {
public: public:
FixNPHBody(class LAMMPS *, int, char **); FixNPHBody(class LAMMPS *, int, char **);
~FixNPHBody() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPTBody : public FixNHBody { class FixNPTBody : public FixNHBody {
public: public:
FixNPTBody(class LAMMPS *, int, char **); FixNPTBody(class LAMMPS *, int, char **);
~FixNPTBody() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixNVEBody : public FixNVE { class FixNVEBody : public FixNVE {
public: public:
FixNVEBody(class LAMMPS *, int, char **); FixNVEBody(class LAMMPS *, int, char **);
void init(); void init() override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
private: private:
double dtq; double dtq;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNVTBody : public FixNHBody { class FixNVTBody : public FixNHBody {
public: public:
FixNVTBody(class LAMMPS *, int, char **); FixNVTBody(class LAMMPS *, int, char **);
~FixNVTBody() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixWallBodyPolygon : public Fix { class FixWallBodyPolygon : public Fix {
public: public:
FixWallBodyPolygon(class LAMMPS *, int, char **); FixWallBodyPolygon(class LAMMPS *, int, char **);
virtual ~FixWallBodyPolygon(); ~FixWallBodyPolygon() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
virtual void post_force(int); void post_force(int) override;
void reset_dt(); void reset_dt() override;
struct Contact { struct Contact {
int ibody, jbody; // body (i.e. atom) indices (not tags) int ibody, jbody; // body (i.e. atom) indices (not tags)

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixWallBodyPolyhedron : public Fix { class FixWallBodyPolyhedron : public Fix {
public: public:
FixWallBodyPolyhedron(class LAMMPS *, int, char **); FixWallBodyPolyhedron(class LAMMPS *, int, char **);
virtual ~FixWallBodyPolyhedron(); ~FixWallBodyPolyhedron() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
virtual void post_force(int); void post_force(int) override;
void reset_dt(); void reset_dt() override;
struct Contact { struct Contact {
int ibody, jbody; // body (i.e. atom) indices (not tags) int ibody, jbody; // body (i.e. atom) indices (not tags)

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixBrownian : public FixBrownianBase { class FixBrownian : public FixBrownianBase {
public: public:
FixBrownian(class LAMMPS *, int, char **); FixBrownian(class LAMMPS *, int, char **);
virtual ~FixBrownian(){};
void init(); void init() override;
void initial_integrate(int); void initial_integrate(int) override;
private: private:
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated(); template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixBrownianAsphere : public FixBrownianBase { class FixBrownianAsphere : public FixBrownianBase {
public: public:
FixBrownianAsphere(class LAMMPS *, int, char **); FixBrownianAsphere(class LAMMPS *, int, char **);
virtual ~FixBrownianAsphere(){};
void initial_integrate(int); void initial_integrate(int) override;
void init(); void init() override;
protected: protected:
class AtomVecEllipsoid *avec; class AtomVecEllipsoid *avec;

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@ -21,10 +21,10 @@ namespace LAMMPS_NS {
class FixBrownianBase : public Fix { class FixBrownianBase : public Fix {
public: public:
FixBrownianBase(class LAMMPS *, int, char **); FixBrownianBase(class LAMMPS *, int, char **);
virtual ~FixBrownianBase(); ~FixBrownianBase() override;
void init(); void init() override;
int setmask(); int setmask() override;
void reset_dt(); void reset_dt() override;
protected: protected:
int seed; // RNG seed int seed; // RNG seed

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixBrownianSphere : public FixBrownianBase { class FixBrownianSphere : public FixBrownianBase {
public: public:
FixBrownianSphere(class LAMMPS *, int, char **); FixBrownianSphere(class LAMMPS *, int, char **);
virtual ~FixBrownianSphere(){};
void init(); void init() override;
void initial_integrate(int); void initial_integrate(int) override;
private: private:
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated(); template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();

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@ -26,11 +26,11 @@ namespace LAMMPS_NS {
class FixPropelSelf : public Fix { class FixPropelSelf : public Fix {
public: public:
FixPropelSelf(class LAMMPS *, int, char **); FixPropelSelf(class LAMMPS *, int, char **);
virtual ~FixPropelSelf(){};
void init(); void init() override;
void post_force(int); void post_force(int) override;
void setup(int); void setup(int) override;
int setmask(); int setmask() override;
private: private:
double magnitude; double magnitude;

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixNVEDot : public FixNVE { class FixNVEDot : public FixNVE {
public: public:
FixNVEDot(class LAMMPS *, int, char **); FixNVEDot(class LAMMPS *, int, char **);
void init(); void init() override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
private: private:
double dt, dthlf, dthlfm; double dt, dthlf, dthlfm;

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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class FixNVEDotcLangevin : public FixNVE { class FixNVEDotcLangevin : public FixNVE {
public: public:
FixNVEDotcLangevin(class LAMMPS *, int, char **); FixNVEDotcLangevin(class LAMMPS *, int, char **);
virtual ~FixNVEDotcLangevin(); ~FixNVEDotcLangevin() override;
void init(); void init() override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
private: private:
double dt, dthlf, dthlfm, dtqrt; double dt, dthlf, dthlfm, dtqrt;

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixWallColloid : public FixWall { class FixWallColloid : public FixWall {
public: public:
FixWallColloid(class LAMMPS *, int, char **); FixWallColloid(class LAMMPS *, int, char **);
void init(); void init() override;
void precompute(int); void precompute(int) override;
void wall_particle(int, int, double); void wall_particle(int, int, double) override;
private: private:
double coeff1[6], coeff2[6], coeff3[6], coeff4[6]; double coeff1[6], coeff2[6], coeff3[6], coeff4[6];

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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class FixPolarizeBEMGMRES : public Fix { class FixPolarizeBEMGMRES : public Fix {
public: public:
FixPolarizeBEMGMRES(class LAMMPS *, int, char **); FixPolarizeBEMGMRES(class LAMMPS *, int, char **);
~FixPolarizeBEMGMRES(); ~FixPolarizeBEMGMRES() override;
virtual int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void setup(int); void setup(int) override;
virtual void pre_force(int); void pre_force(int) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
virtual double compute_vector(int); double compute_vector(int) override;
int modify_param(int, char **); int modify_param(int, char **) override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
void set_arrays(int); void set_arrays(int) override;
virtual void allocate(); virtual void allocate();
virtual void deallocate(); virtual void deallocate();

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixPolarizeBEMICC : public Fix { class FixPolarizeBEMICC : public Fix {
public: public:
FixPolarizeBEMICC(class LAMMPS *, int, char **); FixPolarizeBEMICC(class LAMMPS *, int, char **);
~FixPolarizeBEMICC() = default;
virtual int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void setup(int); void setup(int) override;
virtual void pre_force(int); void pre_force(int) override;
virtual double compute_vector(int); double compute_vector(int) override;
int modify_param(int, char **); int modify_param(int, char **) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
virtual void compute_induced_charges(); virtual void compute_induced_charges();
void set_dielectric_params(double, double, double, double, int, double); void set_dielectric_params(double, double, double, double, int, double);

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@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixPolarizeFunctional : public Fix { class FixPolarizeFunctional : public Fix {
public: public:
FixPolarizeFunctional(class LAMMPS *, int, char **); FixPolarizeFunctional(class LAMMPS *, int, char **);
~FixPolarizeFunctional(); ~FixPolarizeFunctional() override;
int setmask(); int setmask() override;
void init(); void init() override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
void setup(int); void setup(int) override;
void setup_pre_force(int vflag); void setup_pre_force(int vflag) override;
void pre_force(int); void pre_force(int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
int modify_param(int, char **); int modify_param(int, char **) override;
double memory_usage(); double memory_usage() override;
void allocate(); void allocate();
void deallocate(); void deallocate();
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
void set_arrays(int); void set_arrays(int) override;
protected: protected:
int nmax; int nmax;

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixSAEDVTK : public Fix { class FixSAEDVTK : public Fix {
public: public:
FixSAEDVTK(class LAMMPS *, int, char **); FixSAEDVTK(class LAMMPS *, int, char **);
~FixSAEDVTK(); ~FixSAEDVTK() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void end_of_step(); void end_of_step() override;
double compute_vector(int); double compute_vector(int) override;
void reset_timestep(bigint); void reset_timestep(bigint);
private: private:

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@ -27,10 +27,9 @@ namespace LAMMPS_NS {
class FixEDPDSource : public Fix { class FixEDPDSource : public Fix {
public: public:
FixEDPDSource(class LAMMPS *, int, char **); FixEDPDSource(class LAMMPS *, int, char **);
~FixEDPDSource() = default; int setmask() override;
int setmask(); void init() override;
void init(); void post_force(int) override;
void post_force(int);
protected: protected:
int option; int option;

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@ -27,12 +27,11 @@ namespace LAMMPS_NS {
class FixMvvDPD : public Fix { class FixMvvDPD : public Fix {
public: public:
FixMvvDPD(class LAMMPS *, int, char **); FixMvvDPD(class LAMMPS *, int, char **);
virtual ~FixMvvDPD() {} int setmask() override;
int setmask(); void init() override;
virtual void init(); void initial_integrate(int) override;
virtual void initial_integrate(int); void final_integrate() override;
virtual void final_integrate(); void reset_dt() override;
virtual void reset_dt();
protected: protected:
double dtv, dtf; double dtv, dtf;

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@ -27,12 +27,11 @@ namespace LAMMPS_NS {
class FixMvvEDPD : public Fix { class FixMvvEDPD : public Fix {
public: public:
FixMvvEDPD(class LAMMPS *, int, char **); FixMvvEDPD(class LAMMPS *, int, char **);
virtual ~FixMvvEDPD() {} int setmask() override;
int setmask(); void init() override;
virtual void init(); void initial_integrate(int) override;
virtual void initial_integrate(int); void final_integrate() override;
virtual void final_integrate(); void reset_dt() override;
virtual void reset_dt();
protected: protected:
double dtv, dtf; double dtv, dtf;

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@ -27,12 +27,11 @@ namespace LAMMPS_NS {
class FixMvvTDPD : public Fix { class FixMvvTDPD : public Fix {
public: public:
FixMvvTDPD(class LAMMPS *, int, char **); FixMvvTDPD(class LAMMPS *, int, char **);
virtual ~FixMvvTDPD() {} int setmask() override;
int setmask(); void init() override;
virtual void init(); void initial_integrate(int) override;
virtual void initial_integrate(int); void final_integrate() override;
virtual void final_integrate(); void reset_dt() override;
virtual void reset_dt();
protected: protected:
double dtv, dtf; double dtv, dtf;

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@ -27,10 +27,9 @@ namespace LAMMPS_NS {
class FixTDPDSource : public Fix { class FixTDPDSource : public Fix {
public: public:
FixTDPDSource(class LAMMPS *, int, char **); FixTDPDSource(class LAMMPS *, int, char **);
~FixTDPDSource() = default; int setmask() override;
int setmask(); void init() override;
void init(); void post_force(int) override;
void post_force(int);
protected: protected:
int option; int option;

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@ -27,10 +27,9 @@ namespace LAMMPS_NS {
class FixDPDenergy : public Fix { class FixDPDenergy : public Fix {
public: public:
FixDPDenergy(class LAMMPS *, int, char **); FixDPDenergy(class LAMMPS *, int, char **);
virtual ~FixDPDenergy() {} int setmask() override;
int setmask(); void initial_integrate(int) override;
virtual void initial_integrate(int); void final_integrate() override;
virtual void final_integrate();
protected: protected:
class PairDPDfdtEnergy *pairDPDE; class PairDPDfdtEnergy *pairDPDE;

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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
class FixEOScv : public Fix { class FixEOScv : public Fix {
public: public:
FixEOScv(class LAMMPS *, int, char **); FixEOScv(class LAMMPS *, int, char **);
virtual ~FixEOScv() {} int setmask() override;
int setmask(); void init() override;
virtual void init(); void post_integrate() override;
virtual void post_integrate(); void end_of_step() override;
virtual void end_of_step();
protected: protected:
double cvEOS; double cvEOS;

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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class FixEOStable : public Fix { class FixEOStable : public Fix {
public: public:
FixEOStable(class LAMMPS *, int, char **); FixEOStable(class LAMMPS *, int, char **);
virtual ~FixEOStable(); ~FixEOStable() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void post_integrate(); void post_integrate() override;
virtual void end_of_step(); void end_of_step() override;
void energy_lookup(double, double &); void energy_lookup(double, double &);
void temperature_lookup(double, double &); void temperature_lookup(double, double &);

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixEOStableRX : public Fix { class FixEOStableRX : public Fix {
public: public:
FixEOStableRX(class LAMMPS *, int, char **); FixEOStableRX(class LAMMPS *, int, char **);
virtual ~FixEOStableRX(); ~FixEOStableRX() override;
int setmask(); int setmask() override;
void setup(int); void setup(int) override;
virtual void init(); void init() override;
virtual void post_integrate(); void post_integrate() override;
virtual void end_of_step(); void end_of_step() override;
void energy_lookup(int, double, double &); void energy_lookup(int, double, double &);
void temperature_lookup(int, double, double &); void temperature_lookup(int, double, double &);
@ -69,10 +69,10 @@ class FixEOStableRX : public Fix {
double *dHf, *energyCorr, *tempCorrCoeff, *moleculeCorrCoeff; double *dHf, *energyCorr, *tempCorrCoeff, *moleculeCorrCoeff;
int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
int *eosSpecies; int *eosSpecies;
int ncolumn; int ncolumn;

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@ -30,19 +30,19 @@ enum { ODE_LAMMPS_RK4, ODE_LAMMPS_RKF45 };
class FixRX : public Fix { class FixRX : public Fix {
public: public:
FixRX(class LAMMPS *, int, char **); FixRX(class LAMMPS *, int, char **);
~FixRX(); ~FixRX() override;
int setmask(); int setmask() override;
void post_constructor(); void post_constructor() override;
virtual void init(); void init() override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
virtual void setup_pre_force(int); void setup_pre_force(int) override;
virtual void pre_force(int); void pre_force(int) override;
protected: protected:
int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
class NeighList *list; class NeighList *list;

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@ -30,14 +30,14 @@ class FixShardlow : public Fix {
class NeighList *list; // The SSA specific neighbor list class NeighList *list; // The SSA specific neighbor list
FixShardlow(class LAMMPS *, int, char **); FixShardlow(class LAMMPS *, int, char **);
~FixShardlow(); ~FixShardlow() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
virtual void setup(int); void setup(int) override;
virtual void initial_integrate(int); void initial_integrate(int) override;
double memory_usage(); double memory_usage() override;
#ifdef DEBUG_SSA_PAIR_CT #ifdef DEBUG_SSA_PAIR_CT
int counters[2][3]; int counters[2][3];
@ -45,10 +45,10 @@ class FixShardlow : public Fix {
#endif #endif
protected: protected:
int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
class PairDPDfdt *pairDPD; class PairDPDfdt *pairDPD;
class PairDPDfdtEnergy *pairDPDE; class PairDPDfdtEnergy *pairDPDE;

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@ -27,27 +27,27 @@ namespace LAMMPS_NS {
class FixMesoMove : public Fix { class FixMesoMove : public Fix {
public: public:
FixMesoMove(class LAMMPS *, int, char **); FixMesoMove(class LAMMPS *, int, char **);
~FixMesoMove(); ~FixMesoMove() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup_pre_force(int); void setup_pre_force(int) override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
double memory_usage(); double memory_usage() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *); void restart(char *) override;
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
void set_arrays(int); void set_arrays(int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
void unpack_restart(int, int); void unpack_restart(int, int) override;
int maxsize_restart(); int maxsize_restart() override;
int size_restart(int); int size_restart(int) override;
void reset_dt(); void reset_dt() override;
private: private:
char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr; char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr;

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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixRigidMeso : public FixRigid { class FixRigidMeso : public FixRigid {
public: public:
FixRigidMeso(class LAMMPS *, int, char **); FixRigidMeso(class LAMMPS *, int, char **);
~FixRigidMeso(); ~FixRigidMeso() override;
int setmask(); int setmask() override;
void setup(int); void setup(int) override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
double compute_scalar() { return 0.0; } double compute_scalar() override { return 0.0; }
double compute_array(int, int); double compute_array(int, int) override;
protected: protected:
void set_xv(); void set_xv();

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@ -36,17 +36,17 @@ class FixDrude : public Fix {
bool is_reduced; bool is_reduced;
FixDrude(class LAMMPS *, int, char **); FixDrude(class LAMMPS *, int, char **);
virtual ~FixDrude(); ~FixDrude() override;
int setmask(); int setmask() override;
void init(); void init() override;
void grow_arrays(int nmax); void grow_arrays(int nmax) override;
void copy_arrays(int i, int j, int delflag); void copy_arrays(int i, int j, int delflag) override;
void set_arrays(int i); void set_arrays(int i) override;
int pack_exchange(int i, double *buf); int pack_exchange(int i, double *buf) override;
int unpack_exchange(int nlocal, double *buf); int unpack_exchange(int nlocal, double *buf) override;
int pack_border(int n, int *list, double *buf); int pack_border(int n, int *list, double *buf) override;
int unpack_border(int n, int first, double *buf); int unpack_border(int n, int first, double *buf) override;
private: private:
int rebuildflag; int rebuildflag;
@ -55,7 +55,7 @@ class FixDrude : public Fix {
void build_drudeid(); void build_drudeid();
static void ring_search_drudeid(int size, char *cbuf, void *ptr); static void ring_search_drudeid(int size, char *cbuf, void *ptr);
static void ring_build_partner(int size, char *cbuf, void *ptr); static void ring_build_partner(int size, char *cbuf, void *ptr);
void rebuild_special(); void rebuild_special() override;
static void ring_remove_drude(int size, char *cbuf, void *ptr); static void ring_remove_drude(int size, char *cbuf, void *ptr);
static void ring_add_drude(int size, char *cbuf, void *ptr); static void ring_add_drude(int size, char *cbuf, void *ptr);
static void ring_copy_drude(int size, char *cbuf, void *ptr); static void ring_copy_drude(int size, char *cbuf, void *ptr);

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@ -28,16 +28,16 @@ namespace LAMMPS_NS {
template <bool inverse> class FixDrudeTransform: public Fix { template <bool inverse> class FixDrudeTransform: public Fix {
public: public:
FixDrudeTransform(class LAMMPS *, int, char **); FixDrudeTransform(class LAMMPS *, int, char **);
~FixDrudeTransform(); ~FixDrudeTransform() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int vflag); void setup(int vflag) override;
void reduced_to_real(); void reduced_to_real();
void real_to_reduced(); void real_to_reduced();
void initial_integrate(int vflag); void initial_integrate(int vflag) override;
void final_integrate(); void final_integrate() override;
int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc); int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) override;
void unpack_forward_comm(int n, int first, double *buf); void unpack_forward_comm(int n, int first, double *buf) override;
protected: protected:
double *mcoeff; double *mcoeff;

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixLangevinDrude : public Fix { class FixLangevinDrude : public Fix {
public: public:
FixLangevinDrude(class LAMMPS *, int, char **); FixLangevinDrude(class LAMMPS *, int, char **);
virtual ~FixLangevinDrude(); ~FixLangevinDrude() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int vflag); void setup(int vflag) override;
virtual void post_force(int vflag); void post_force(int vflag) override;
void reset_target(double); void reset_target(double) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *) override;
int modify_param(int, char **); int modify_param(int, char **) override;
protected: protected:
double t_start_core, t_period_core, t_target_core; double t_start_core, t_period_core, t_target_core;

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@ -21,25 +21,25 @@ namespace LAMMPS_NS {
class FixTGNHDrude : public Fix { class FixTGNHDrude : public Fix {
public: public:
FixTGNHDrude(class LAMMPS *, int, char **); FixTGNHDrude(class LAMMPS *, int, char **);
virtual ~FixTGNHDrude(); ~FixTGNHDrude() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void setup(int); void setup(int) override;
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
void pre_force_respa(int, int, int); void pre_force_respa(int, int, int) override;
void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
void final_integrate_respa(int, int); void final_integrate_respa(int, int) override;
virtual void pre_exchange(); void pre_exchange() override;
double compute_scalar(); double compute_scalar() override;
virtual double compute_vector(int); double compute_vector(int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
virtual int pack_restart_data(double *); // pack restart data virtual int pack_restart_data(double *); // pack restart data
virtual void restart(char *); void restart(char *) override;
int modify_param(int, char **); int modify_param(int, char **) override;
void reset_target(double); void reset_target(double) override;
void reset_dt(); void reset_dt() override;
double memory_usage(); double memory_usage() override;
protected: protected:
int dimension, which; int dimension, which;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixTGNPTDrude : public FixTGNHDrude { class FixTGNPTDrude : public FixTGNHDrude {
public: public:
FixTGNPTDrude(class LAMMPS *, int, char **); FixTGNPTDrude(class LAMMPS *, int, char **);
~FixTGNPTDrude() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixTGNVTDrude : public FixTGNHDrude { class FixTGNVTDrude : public FixTGNHDrude {
public: public:
FixTGNVTDrude(class LAMMPS *, int, char **); FixTGNVTDrude(class LAMMPS *, int, char **);
~FixTGNVTDrude() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class FixLangevinEff : public FixLangevin { class FixLangevinEff : public FixLangevin {
public: public:
FixLangevinEff(class LAMMPS *, int, char **); FixLangevinEff(class LAMMPS *, int, char **);
~FixLangevinEff(); ~FixLangevinEff() override;
void end_of_step(); void end_of_step() override;
double compute_scalar(); double compute_scalar() override;
void post_force(int); void post_force(int) override;
private: private:
double *erforcelangevin; double *erforcelangevin;

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@ -21,12 +21,11 @@ namespace LAMMPS_NS {
class FixNHEff : public FixNH { class FixNHEff : public FixNH {
public: public:
FixNHEff(class LAMMPS *, int, char **); FixNHEff(class LAMMPS *, int, char **);
virtual ~FixNHEff() {}
protected: protected:
void nve_v(); void nve_v() override;
void nve_x(); void nve_x() override;
virtual void nh_v_temp(); void nh_v_temp() override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPHEff : public FixNHEff { class FixNPHEff : public FixNHEff {
public: public:
FixNPHEff(class LAMMPS *, int, char **); FixNPHEff(class LAMMPS *, int, char **);
~FixNPHEff() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPTEff : public FixNHEff { class FixNPTEff : public FixNHEff {
public: public:
FixNPTEff(class LAMMPS *, int, char **); FixNPTEff(class LAMMPS *, int, char **);
~FixNPTEff() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixNVEEff : public Fix { class FixNVEEff : public Fix {
public: public:
FixNVEEff(class LAMMPS *, int, char **); FixNVEEff(class LAMMPS *, int, char **);
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
void final_integrate_respa(int, int); void final_integrate_respa(int, int) override;
void reset_dt(); void reset_dt() override;
protected: protected:
double dtv, dtf; double dtv, dtf;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNVTEff : public FixNHEff { class FixNVTEff : public FixNHEff {
public: public:
FixNVTEff(class LAMMPS *, int, char **); FixNVTEff(class LAMMPS *, int, char **);
~FixNVTEff() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,13 +27,12 @@ namespace LAMMPS_NS {
class FixNVTSllodEff : public FixNHEff { class FixNVTSllodEff : public FixNHEff {
public: public:
FixNVTSllodEff(class LAMMPS *, int, char **); FixNVTSllodEff(class LAMMPS *, int, char **);
~FixNVTSllodEff() {} void init() override;
void init();
private: private:
int nondeformbias; int nondeformbias;
void nh_v_temp(); void nh_v_temp() override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixTempRescaleEff : public Fix { class FixTempRescaleEff : public Fix {
public: public:
FixTempRescaleEff(class LAMMPS *, int, char **); FixTempRescaleEff(class LAMMPS *, int, char **);
virtual ~FixTempRescaleEff(); ~FixTempRescaleEff() override;
int setmask(); int setmask() override;
void init(); void init() override;
virtual void end_of_step(); void end_of_step() override;
int modify_param(int, char **); int modify_param(int, char **) override;
void reset_target(double); void reset_target(double) override;
double compute_scalar(); double compute_scalar() override;
protected: protected:
int which; int which;

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixAddTorque : public Fix { class FixAddTorque : public Fix {
public: public:
FixAddTorque(class LAMMPS *, int, char **); FixAddTorque(class LAMMPS *, int, char **);
~FixAddTorque(); ~FixAddTorque() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void min_setup(int); void min_setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void min_post_force(int); void min_post_force(int) override;
double compute_scalar(); double compute_scalar() override;
double compute_vector(int); double compute_vector(int) override;
private: private:
double xvalue, yvalue, zvalue; double xvalue, yvalue, zvalue;

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixAveCorrelateLong : public Fix { class FixAveCorrelateLong : public Fix {
public: public:
FixAveCorrelateLong(class LAMMPS *, int, char **); FixAveCorrelateLong(class LAMMPS *, int, char **);
~FixAveCorrelateLong(); ~FixAveCorrelateLong() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void end_of_step(); void end_of_step() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *); void restart(char *) override;
double memory_usage(); double memory_usage() override;
double *t; // Time steps for result arrays double *t; // Time steps for result arrays
double **f; // Result arrays double **f; // Result arrays

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixController : public Fix { class FixController : public Fix {
public: public:
FixController(class LAMMPS *, int, char **); FixController(class LAMMPS *, int, char **);
~FixController(); ~FixController() override;
int setmask(); int setmask() override;
void init(); void init() override;
void end_of_step(); void end_of_step() override;
void reset_dt(); void reset_dt() override;
double compute_vector(int); double compute_vector(int) override;
private: private:
double kp, ki, kd, alpha, tau; double kp, ki, kd, alpha, tau;

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixDrag : public Fix { class FixDrag : public Fix {
public: public:
FixDrag(class LAMMPS *, int, char **); FixDrag(class LAMMPS *, int, char **);
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
double compute_vector(int); double compute_vector(int) override;
private: private:
double xc, yc, zc; double xc, yc, zc;

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@ -32,12 +32,12 @@ namespace LAMMPS_NS {
class FixElectronStopping : public Fix { class FixElectronStopping : public Fix {
public: public:
FixElectronStopping(class LAMMPS *, int, char **); FixElectronStopping(class LAMMPS *, int, char **);
~FixElectronStopping(); ~FixElectronStopping() override;
int setmask(); int setmask() override;
void init(); void init() override;
void post_force(int); void post_force(int) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double compute_scalar(); double compute_scalar() override;
private: private:
void read_table(const char *); void read_table(const char *);

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@ -32,13 +32,13 @@ namespace LAMMPS_NS {
class FixElectronStoppingFit : public Fix { class FixElectronStoppingFit : public Fix {
public: public:
FixElectronStoppingFit(class LAMMPS *, int, char **); FixElectronStoppingFit(class LAMMPS *, int, char **);
~FixElectronStoppingFit(); ~FixElectronStoppingFit() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
double compute_scalar(); double compute_scalar() override;
private: private:
double *energy_coh_in, *v_min_sq, *v_max_sq, *drag_fac_in_1, *drag_fac_in_2, *drag_fac_1, double *energy_coh_in, *v_min_sq, *v_max_sq, *drag_fac_in_1, *drag_fac_in_2, *drag_fac_1,

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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class FixFFL : public Fix { class FixFFL : public Fix {
public: public:
FixFFL(class LAMMPS *, int, char **); FixFFL(class LAMMPS *, int, char **);
virtual ~FixFFL(); ~FixFFL() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void ffl_integrate(); void ffl_integrate();
void initial_integrate_respa(int vflag, int ilevel, int iloop); void initial_integrate_respa(int vflag, int ilevel, int iloop) override;
void final_integrate_respa(int ilevel, int iloop); void final_integrate_respa(int ilevel, int iloop) override;
void initial_integrate(int vflag); void initial_integrate(int vflag) override;
void final_integrate(); void final_integrate() override;
double compute_scalar(); double compute_scalar() override;
void reset_target(double); void reset_target(double) override;
virtual void reset_dt(); void reset_dt() override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
void init_ffl(); void init_ffl();

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@ -32,31 +32,31 @@ namespace LAMMPS_NS {
class FixFilterCorotate : public Fix { class FixFilterCorotate : public Fix {
public: public:
FixFilterCorotate(class LAMMPS *, int, char **); FixFilterCorotate(class LAMMPS *, int, char **);
~FixFilterCorotate(); ~FixFilterCorotate() override;
void setup(int); void setup(int) override;
void setup_pre_neighbor(); void setup_pre_neighbor() override;
void pre_neighbor(); void pre_neighbor() override;
void setup_pre_force_respa(int, int); void setup_pre_force_respa(int, int) override;
// void setup_post_force_respa(int,int); // void setup_post_force_respa(int,int);
void pre_force_respa(int, int, int); void pre_force_respa(int, int, int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void init(); void init() override;
int setmask(); int setmask() override;
double compute_array(int, int); double compute_array(int, int) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
void grow_arrays(int); void grow_arrays(int) override;
double memory_usage(); double memory_usage() override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
void set_arrays(int); void set_arrays(int) override;
void update_arrays(int, int); void update_arrays(int, int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
protected: protected:
int me, nprocs; int me, nprocs;

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@ -29,13 +29,13 @@ namespace LAMMPS_NS {
class FixFlowGauss : public Fix { class FixFlowGauss : public Fix {
public: public:
FixFlowGauss(class LAMMPS *, int, char **); FixFlowGauss(class LAMMPS *, int, char **);
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
double compute_scalar(); double compute_scalar() override;
double compute_vector(int n); double compute_vector(int n) override;
protected: protected:
int dimension; int dimension;

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@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixGLD : public Fix { class FixGLD : public Fix {
public: public:
FixGLD(class LAMMPS *, int, char **); FixGLD(class LAMMPS *, int, char **);
virtual ~FixGLD(); ~FixGLD() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
virtual void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
virtual void final_integrate_respa(int, int); void final_integrate_respa(int, int) override;
void reset_target(double); void reset_target(double) override;
virtual void reset_dt(); void reset_dt() override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
void unpack_restart(int, int); void unpack_restart(int, int) override;
int size_restart(int); int size_restart(int) override;
int maxsize_restart(); int maxsize_restart() override;
void init_s_gld(); void init_s_gld();
protected: protected:

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@ -27,30 +27,30 @@ namespace LAMMPS_NS {
class FixGLE : public Fix { class FixGLE : public Fix {
public: public:
FixGLE(class LAMMPS *, int, char **); FixGLE(class LAMMPS *, int, char **);
virtual ~FixGLE(); ~FixGLE() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void gle_integrate(); void gle_integrate();
void initial_integrate_respa(int vflag, int ilevel, int iloop); void initial_integrate_respa(int vflag, int ilevel, int iloop) override;
void final_integrate_respa(int ilevel, int iloop); void final_integrate_respa(int ilevel, int iloop) override;
void initial_integrate(int vflag); void initial_integrate(int vflag) override;
void final_integrate(); void final_integrate() override;
double compute_scalar(); double compute_scalar() override;
void reset_target(double); void reset_target(double) override;
virtual void reset_dt(); void reset_dt() override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
void unpack_restart(int, int); void unpack_restart(int, int) override;
int size_restart(int); int size_restart(int) override;
int maxsize_restart(); int maxsize_restart() override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
void init_gle(); void init_gle();
void init_gles(); void init_gles();

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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class FixMomentumChunk : public Fix { class FixMomentumChunk : public Fix {
public: public:
FixMomentumChunk(class LAMMPS *, int, char **); FixMomentumChunk(class LAMMPS *, int, char **);
virtual ~FixMomentumChunk(); ~FixMomentumChunk() override;
int setmask(); int setmask() override;
void init(); void init() override;
void end_of_step(); void end_of_step() override;
void post_run(); void post_run() override;
protected: protected:
std::string id_chunk, id_com, id_vcm, id_omega; std::string id_chunk, id_com, id_vcm, id_omega;

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@ -27,27 +27,27 @@ namespace LAMMPS_NS {
class FixNPTCauchy : public Fix { class FixNPTCauchy : public Fix {
public: public:
FixNPTCauchy(class LAMMPS *, int, char **); FixNPTCauchy(class LAMMPS *, int, char **);
virtual void post_constructor(); void post_constructor() override;
virtual ~FixNPTCauchy(); ~FixNPTCauchy() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void setup(int); void setup(int) override;
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
void pre_force_respa(int, int, int); void pre_force_respa(int, int, int) override;
void final_integrate_respa(int, int); void final_integrate_respa(int, int) override;
virtual void pre_exchange(); void pre_exchange() override;
double compute_scalar(); double compute_scalar() override;
virtual double compute_vector(int); double compute_vector(int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
virtual int pack_restart_data(double *); // pack restart data virtual int pack_restart_data(double *); // pack restart data
virtual void restart(char *); void restart(char *) override;
int modify_param(int, char **); int modify_param(int, char **) override;
void reset_target(double); void reset_target(double) override;
void reset_dt(); void reset_dt() override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
double memory_usage(); double memory_usage() override;
protected: protected:
int dimension, which; int dimension, which;

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixNumDiff : public Fix { class FixNumDiff : public Fix {
public: public:
FixNumDiff(class LAMMPS *, int, char **); FixNumDiff(class LAMMPS *, int, char **);
~FixNumDiff(); ~FixNumDiff() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void min_setup(int); void min_setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void min_post_force(int); void min_post_force(int) override;
double memory_usage(); double memory_usage() override;
private: private:
double delta; double delta;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class FixNVK : public Fix { class FixNVK : public Fix {
public: public:
FixNVK(class LAMMPS *, int, char **); FixNVK(class LAMMPS *, int, char **);
virtual ~FixNVK() {}
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
virtual void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
virtual void final_integrate_respa(int, int); void final_integrate_respa(int, int) override;
virtual void reset_dt(); void reset_dt() override;
protected: protected:
double dtv, dtf; double dtv, dtf;

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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class FixOneWay : public Fix { class FixOneWay : public Fix {
public: public:
FixOneWay(class LAMMPS *, int, char **); FixOneWay(class LAMMPS *, int, char **);
virtual ~FixOneWay(); ~FixOneWay() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
virtual void end_of_step(); void end_of_step() override;
protected: protected:
int direction; int direction;

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@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixPAFI : public Fix { class FixPAFI : public Fix {
public: public:
FixPAFI(class LAMMPS *, int, char **); FixPAFI(class LAMMPS *, int, char **);
virtual ~FixPAFI(); ~FixPAFI() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
void setup(int); void setup(int) override;
void min_setup(int); void min_setup(int) override;
virtual void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void min_post_force(int); void min_post_force(int) override;
double compute_vector(int); double compute_vector(int) override;
// nve // nve
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
virtual void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
virtual void final_integrate_respa(int, int); void final_integrate_respa(int, int) override;
virtual void reset_dt(); void reset_dt() override;
double memory_usage(); double memory_usage() override;
protected: protected:
int varflag, icompute; int varflag, icompute;

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@ -27,32 +27,31 @@ class FixRhok : public Fix {
// Constructor: all the parameters to this fix specified in // Constructor: all the parameters to this fix specified in
// the LAMMPS input get passed in // the LAMMPS input get passed in
FixRhok(LAMMPS *inLMP, int inArgc, char **inArgv); FixRhok(LAMMPS *inLMP, int inArgc, char **inArgv);
virtual ~FixRhok(){};
// Methods that this fix implements // Methods that this fix implements
// -------------------------------- // --------------------------------
// Tells LAMMPS where this fix should act // Tells LAMMPS where this fix should act
int setmask(); int setmask() override;
// Initializes the fix at the beginning of a run // Initializes the fix at the beginning of a run
void init(); void init() override;
// Initial application of the fix to a system (when doing MD / minimization) // Initial application of the fix to a system (when doing MD / minimization)
void setup(int inVFlag); void setup(int inVFlag) override;
void min_setup(int inVFlag); void min_setup(int inVFlag) override;
// Modify the forces calculated in the main force loop, either when // Modify the forces calculated in the main force loop, either when
// doing usual MD, RESPA MD or minimization // doing usual MD, RESPA MD or minimization
void post_force(int inVFlag); void post_force(int inVFlag) override;
void post_force_respa(int inVFlag, int inILevel, int inILoop); void post_force_respa(int inVFlag, int inILevel, int inILoop) override;
void min_post_force(int inVFlag); void min_post_force(int inVFlag) override;
// Compute the change in the potential energy induced by this fix // Compute the change in the potential energy induced by this fix
double compute_scalar(); double compute_scalar() override;
// Compute the ith component of the vector associated with this fix // Compute the ith component of the vector associated with this fix
double compute_vector(int inI); double compute_vector(int inI) override;
private: private:
// RESPA boilerplate // RESPA boilerplate

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixSMD : public Fix { class FixSMD : public Fix {
public: public:
FixSMD(class LAMMPS *, int, char **); FixSMD(class LAMMPS *, int, char **);
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
double compute_vector(int); double compute_vector(int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *); void restart(char *) override;
private: private:
double xc, yc, zc, xn, yn, zn, r0; double xc, yc, zc, xn, yn, zn, r0;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class FixSpringRG : public Fix { class FixSpringRG : public Fix {
public: public:
FixSpringRG(class LAMMPS *, int, char **); FixSpringRG(class LAMMPS *, int, char **);
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *); void restart(char *) override;
double compute_scalar(); double compute_scalar() override;
private: private:
int ilevel_respa, rg0_flag; int ilevel_respa, rg0_flag;

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixTempCSLD : public Fix { class FixTempCSLD : public Fix {
public: public:
FixTempCSLD(class LAMMPS *, int, char **); FixTempCSLD(class LAMMPS *, int, char **);
~FixTempCSLD(); ~FixTempCSLD() override;
int setmask(); int setmask() override;
void init(); void init() override;
void end_of_step(); void end_of_step() override;
int modify_param(int, char **); int modify_param(int, char **) override;
void reset_target(double); void reset_target(double) override;
virtual double compute_scalar(); double compute_scalar() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *buf); void restart(char *buf) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
private: private:
double t_start, t_stop, t_period, t_target; double t_start, t_stop, t_period, t_target;

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixTempCSVR : public Fix { class FixTempCSVR : public Fix {
public: public:
FixTempCSVR(class LAMMPS *, int, char **); FixTempCSVR(class LAMMPS *, int, char **);
~FixTempCSVR(); ~FixTempCSVR() override;
int setmask(); int setmask() override;
void init(); void init() override;
void end_of_step(); void end_of_step() override;
int modify_param(int, char **); int modify_param(int, char **) override;
void reset_target(double); void reset_target(double) override;
virtual double compute_scalar(); double compute_scalar() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *buf); void restart(char *buf) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
private: private:
double t_start, t_stop, t_period, t_target; double t_start, t_stop, t_period, t_target;

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@ -34,27 +34,27 @@ namespace LAMMPS_NS {
class FixTISpring : public Fix { class FixTISpring : public Fix {
public: public:
FixTISpring(class LAMMPS *, int, char **); FixTISpring(class LAMMPS *, int, char **);
~FixTISpring(); ~FixTISpring() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void min_setup(int); void min_setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void min_post_force(int); void min_post_force(int) override;
void initial_integrate(int); void initial_integrate(int) override;
double compute_scalar(); double compute_scalar() override;
double compute_vector(int); double compute_vector(int) override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
void unpack_restart(int, int); void unpack_restart(int, int) override;
int size_restart(int); int size_restart(int) override;
int maxsize_restart(); int maxsize_restart() override;
private: private:
double switch_func(double); // Switching function. double switch_func(double); // Switching function.

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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class FixTMD : public Fix { class FixTMD : public Fix {
public: public:
FixTMD(class LAMMPS *, int, char **); FixTMD(class LAMMPS *, int, char **);
~FixTMD(); ~FixTMD() override;
int setmask(); int setmask() override;
void init(); void init() override;
void initial_integrate(int); void initial_integrate(int) override;
void initial_integrate_respa(int, int, int); void initial_integrate_respa(int, int, int) override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
void reset_dt(); void reset_dt() override;
private: private:
int me; int me;

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@ -28,26 +28,26 @@ namespace LAMMPS_NS {
class FixTTM : public Fix { class FixTTM : public Fix {
public: public:
FixTTM(class LAMMPS *, int, char **); FixTTM(class LAMMPS *, int, char **);
virtual ~FixTTM(); ~FixTTM() override;
virtual void post_constructor(); void post_constructor() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
void setup(int); void setup(int) override;
void post_force_setup(int); void post_force_setup(int);
virtual void post_force(int); void post_force(int) override;
void post_force_respa_setup(int, int, int); void post_force_respa_setup(int, int, int);
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
virtual void end_of_step(); void end_of_step() override;
void reset_dt(); void reset_dt() override;
void grow_arrays(int); void grow_arrays(int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void restart(char *); void restart(char *) override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
void unpack_restart(int, int); void unpack_restart(int, int) override;
int size_restart(int); int size_restart(int) override;
int maxsize_restart(); int maxsize_restart() override;
virtual double compute_vector(int); double compute_vector(int) override;
virtual double memory_usage(); double memory_usage() override;
protected: protected:
int nlevels_respa; int nlevels_respa;

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@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixTTMGrid : public FixTTM { class FixTTMGrid : public FixTTM {
public: public:
FixTTMGrid(class LAMMPS *, int, char **); FixTTMGrid(class LAMMPS *, int, char **);
~FixTTMGrid(); ~FixTTMGrid() override;
void post_constructor(); void post_constructor() override;
void init(); void init() override;
void post_force(int); void post_force(int) override;
void end_of_step(); void end_of_step() override;
// grid communication // grid communication
void pack_forward_grid(int, void *, int, int *); void pack_forward_grid(int, void *, int, int *) override;
void unpack_forward_grid(int, void *, int, int *); void unpack_forward_grid(int, void *, int, int *) override;
void pack_reverse_grid(int, void *, int, int *); void pack_reverse_grid(int, void *, int, int *) override;
void unpack_reverse_grid(int, void *, int, int *); void unpack_reverse_grid(int, void *, int, int *) override;
void pack_gather_grid(int, void *); void pack_gather_grid(int, void *) override;
void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int); void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *); void restart(char *) override;
double compute_vector(int); double compute_vector(int) override;
double memory_usage(); double memory_usage() override;
private: private:
int ngridmine,ngridout; int ngridmine,ngridout;
@ -59,10 +59,10 @@ class FixTTMGrid : public FixTTM {
int ngc_buf1,ngc_buf2; int ngc_buf1,ngc_buf2;
double *gc_buf1,*gc_buf2; double *gc_buf1,*gc_buf2;
void allocate_grid(); void allocate_grid() override;
void deallocate_grid(); void deallocate_grid() override;
void read_electron_temperatures(const std::string &); void read_electron_temperatures(const std::string &) override;
void write_electron_temperatures(const std::string &); void write_electron_temperatures(const std::string &) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -33,25 +33,25 @@ struct el_heat_capacity_thermal_conductivity {
class FixTTMMod : public Fix { class FixTTMMod : public Fix {
public: public:
FixTTMMod(class LAMMPS *, int, char **); FixTTMMod(class LAMMPS *, int, char **);
~FixTTMMod(); ~FixTTMMod() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void post_force_setup(int); void post_force_setup(int);
void post_force_respa_setup(int, int, int); void post_force_respa_setup(int, int, int);
void end_of_step(); void end_of_step() override;
void reset_dt(); void reset_dt() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *); void restart(char *) override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
void unpack_restart(int, int); void unpack_restart(int, int) override;
int size_restart(int); int size_restart(int) override;
int maxsize_restart(); int maxsize_restart() override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
double compute_vector(int); double compute_vector(int) override;
private: private:
int nlevels_respa; int nlevels_respa;

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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class FixViscosity : public Fix { class FixViscosity : public Fix {
public: public:
FixViscosity(class LAMMPS *, int, char **); FixViscosity(class LAMMPS *, int, char **);
~FixViscosity(); ~FixViscosity() override;
int setmask(); int setmask() override;
void init(); void init() override;
void end_of_step(); void end_of_step() override;
double compute_scalar(); double compute_scalar() override;
private: private:
int me; int me;

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixWallEES : public FixWall { class FixWallEES : public FixWall {
public: public:
FixWallEES(class LAMMPS *, int, char **); FixWallEES(class LAMMPS *, int, char **);
void precompute(int); void precompute(int) override;
void init(); void init() override;
void wall_particle(int, int, double); void wall_particle(int, int, double) override;
private: private:
double coeff1[6], coeff2[6], coeff3[6], coeff4[6], coeff5[6], coeff6[6]; double coeff1[6], coeff2[6], coeff3[6], coeff4[6], coeff5[6], coeff6[6];

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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class FixWallReflectStochastic : public FixWallReflect { class FixWallReflectStochastic : public FixWallReflect {
public: public:
FixWallReflectStochastic(class LAMMPS *, int, char **); FixWallReflectStochastic(class LAMMPS *, int, char **);
virtual ~FixWallReflectStochastic(); ~FixWallReflectStochastic() override;
private: private:
int seedfix; int seedfix;
@ -36,7 +36,7 @@ class FixWallReflectStochastic : public FixWallReflect {
class RanMars *random; class RanMars *random;
void wall_particle(int m, int which, double coord); void wall_particle(int m, int which, double coord) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixWallRegionEES : public Fix { class FixWallRegionEES : public Fix {
public: public:
FixWallRegionEES(class LAMMPS *, int, char **); FixWallRegionEES(class LAMMPS *, int, char **);
~FixWallRegionEES(); ~FixWallRegionEES() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void min_setup(int); void min_setup(int) override;
void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
void min_post_force(int); void min_post_force(int) override;
double compute_scalar(); double compute_scalar() override;
double compute_vector(int); double compute_vector(int) override;
private: private:
class AtomVecEllipsoid *avec; class AtomVecEllipsoid *avec;

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@ -30,16 +30,16 @@ class FixAdaptFEP : public Fix {
int chgflag; int chgflag;
FixAdaptFEP(class LAMMPS *, int, char **); FixAdaptFEP(class LAMMPS *, int, char **);
~FixAdaptFEP(); ~FixAdaptFEP() override;
int setmask(); int setmask() override;
void post_constructor(); void post_constructor() override;
void init(); void init() override;
void setup_pre_force(int); void setup_pre_force(int) override;
void pre_force(int); void pre_force(int) override;
void post_run(); void post_run() override;
void setup_pre_force_respa(int, int); void setup_pre_force_respa(int, int) override;
void pre_force_respa(int, int, int); void pre_force_respa(int, int, int) override;
void set_arrays(int); void set_arrays(int) override;
private: private:
int nadapt, resetflag, scaleflag, afterflag; int nadapt, resetflag, scaleflag, afterflag;

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixGPU : public Fix { class FixGPU : public Fix {
public: public:
FixGPU(class LAMMPS *, int, char **); FixGPU(class LAMMPS *, int, char **);
~FixGPU(); ~FixGPU() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
void min_setup(int); void min_setup(int) override;
void post_force(int); void post_force(int) override;
void min_post_force(int); void min_post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
double memory_usage(); double memory_usage() override;
double binsize(const double subx, const double suby, const double subz, const int nlocal, double binsize(const double subx, const double suby, const double subz, const int nlocal,
const double cut); const double cut);

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@ -25,21 +25,21 @@ namespace LAMMPS_NS {
class FixNHGPU : public FixNH { class FixNHGPU : public FixNH {
public: public:
FixNHGPU(class LAMMPS *, int, char **); FixNHGPU(class LAMMPS *, int, char **);
virtual ~FixNHGPU(); ~FixNHGPU() override;
virtual void setup(int vflag); void setup(int vflag) override;
void reset_dt(); void reset_dt() override;
virtual void final_integrate(); void final_integrate() override;
virtual double memory_usage(); double memory_usage() override;
protected: protected:
double *_dtfm; double *_dtfm;
int _nlocal3, _nlocal_max, _respa_on; int _nlocal3, _nlocal_max, _respa_on;
virtual void remap(); void remap() override;
virtual void nve_x(); void nve_x() override;
virtual void nve_v(); void nve_v() override;
virtual void nh_v_press(); void nh_v_press() override;
virtual void nh_v_temp(); void nh_v_temp() override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -31,7 +31,6 @@ namespace LAMMPS_NS {
class FixNPTGPU : public FixNHGPU { class FixNPTGPU : public FixNHGPU {
public: public:
FixNPTGPU(class LAMMPS *, int, char **); FixNPTGPU(class LAMMPS *, int, char **);
~FixNPTGPU() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -31,12 +31,12 @@ namespace LAMMPS_NS {
class FixNVEAsphereGPU : public FixNVE { class FixNVEAsphereGPU : public FixNVE {
public: public:
FixNVEAsphereGPU(class LAMMPS *, int, char **); FixNVEAsphereGPU(class LAMMPS *, int, char **);
void init(); void init() override;
void setup(int vflag); void setup(int vflag) override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
void reset_dt(); void reset_dt() override;
virtual double memory_usage(); double memory_usage() override;
private: private:
double reset_dt_omp(const int, const int, const int); double reset_dt_omp(const int, const int, const int);

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@ -31,12 +31,12 @@ namespace LAMMPS_NS {
class FixNVEGPU : public FixNVE { class FixNVEGPU : public FixNVE {
public: public:
FixNVEGPU(class LAMMPS *, int, char **); FixNVEGPU(class LAMMPS *, int, char **);
virtual ~FixNVEGPU(); ~FixNVEGPU() override;
virtual void setup(int); void setup(int) override;
virtual void initial_integrate(int); void initial_integrate(int) override;
virtual void final_integrate(); void final_integrate() override;
virtual void reset_dt(); void reset_dt() override;
virtual double memory_usage(); double memory_usage() override;
protected: protected:
void reset_dt_omp(const int, const int, const int); void reset_dt_omp(const int, const int, const int);

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@ -31,7 +31,6 @@ namespace LAMMPS_NS {
class FixNVTGPU : public FixNHGPU { class FixNVTGPU : public FixNHGPU {
public: public:
FixNVTGPU(class LAMMPS *, int, char **); FixNVTGPU(class LAMMPS *, int, char **);
~FixNVTGPU() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixFreeze : public Fix { class FixFreeze : public Fix {
public: public:
FixFreeze(class LAMMPS *, int, char **); FixFreeze(class LAMMPS *, int, char **);
int setmask(); int setmask() override;
void init(); void init() override;
void setup(int); void setup(int) override;
virtual void post_force(int); void post_force(int) override;
void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
double compute_vector(int); double compute_vector(int) override;
protected: protected:
int force_flag; int force_flag;

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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixPour : public Fix { class FixPour : public Fix {
public: public:
FixPour(class LAMMPS *, int, char **); FixPour(class LAMMPS *, int, char **);
~FixPour(); ~FixPour() override;
int setmask(); int setmask() override;
void init(); void init() override;
void setup_pre_exchange(); void setup_pre_exchange() override;
void pre_exchange(); void pre_exchange() override;
void reset_dt(); void reset_dt() override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
private: private:
int ninsert, ntype, seed; int ninsert, ntype, seed;

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@ -30,24 +30,24 @@ class FixWallGran : public Fix {
enum { NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR }; enum { NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR };
FixWallGran(class LAMMPS *, int, char **); FixWallGran(class LAMMPS *, int, char **);
virtual ~FixWallGran(); ~FixWallGran() override;
int setmask(); int setmask() override;
virtual void init(); void init() override;
void setup(int); void setup(int) override;
virtual void post_force(int); void post_force(int) override;
virtual void post_force_respa(int, int, int); void post_force_respa(int, int, int) override;
virtual double memory_usage(); double memory_usage() override;
virtual void grow_arrays(int); void grow_arrays(int) override;
virtual void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
virtual void set_arrays(int); void set_arrays(int) override;
virtual int pack_exchange(int, double *); int pack_exchange(int, double *) override;
virtual int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
virtual int pack_restart(int, double *); int pack_restart(int, double *) override;
virtual void unpack_restart(int, int); void unpack_restart(int, int) override;
virtual int size_restart(int); int size_restart(int) override;
virtual int maxsize_restart(); int maxsize_restart() override;
void reset_dt(); void reset_dt() override;
void hooke(double, double, double, double, double *, double *, double *, double *, double *, void hooke(double, double, double, double, double *, double *, double *, double *, double *,
double, double, double *); double, double, double *);

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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class FixWallGranRegion : public FixWallGran { class FixWallGranRegion : public FixWallGran {
public: public:
FixWallGranRegion(class LAMMPS *, int, char **); FixWallGranRegion(class LAMMPS *, int, char **);
~FixWallGranRegion(); ~FixWallGranRegion() override;
void post_force(int); void post_force(int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void restart(char *); void restart(char *) override;
void init(); void init() override;
double memory_usage(); double memory_usage() override;
void grow_arrays(int); void grow_arrays(int) override;
void copy_arrays(int, int, int); void copy_arrays(int, int, int) override;
void set_arrays(int); void set_arrays(int) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(int, double *); int unpack_exchange(int, double *) override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
void unpack_restart(int, int); void unpack_restart(int, int) override;
int size_restart(int); int size_restart(int) override;
int maxsize_restart(); int maxsize_restart() override;
private: private:
class Region *region; class Region *region;

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@ -26,20 +26,20 @@ namespace LAMMPS_NS {
class FixNHIntel : public FixNH { class FixNHIntel : public FixNH {
public: public:
FixNHIntel(class LAMMPS *, int, char **); FixNHIntel(class LAMMPS *, int, char **);
virtual ~FixNHIntel(); ~FixNHIntel() override;
virtual void setup(int vflag); void setup(int vflag) override;
void reset_dt(); void reset_dt() override;
virtual double memory_usage(); double memory_usage() override;
protected: protected:
double *_dtfm; double *_dtfm;
int _nlocal3, _nlocal_max; int _nlocal3, _nlocal_max;
virtual void remap(); void remap() override;
virtual void nve_x(); void nve_x() override;
virtual void nve_v(); void nve_v() override;
virtual void nh_v_press(); void nh_v_press() override;
virtual void nh_v_temp(); void nh_v_temp() override;
}; };
} }

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@ -32,7 +32,6 @@ namespace LAMMPS_NS {
class FixNPTIntel : public FixNHIntel { class FixNPTIntel : public FixNHIntel {
public: public:
FixNPTIntel(class LAMMPS *, int, char **); FixNPTIntel(class LAMMPS *, int, char **);
~FixNPTIntel() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -32,12 +32,12 @@ namespace LAMMPS_NS {
class FixNVEAsphereIntel : public FixNVE { class FixNVEAsphereIntel : public FixNVE {
public: public:
FixNVEAsphereIntel(class LAMMPS *, int, char **); FixNVEAsphereIntel(class LAMMPS *, int, char **);
void init(); void init() override;
void setup(int vflag); void setup(int vflag) override;
void initial_integrate(int); void initial_integrate(int) override;
void final_integrate(); void final_integrate() override;
void reset_dt(); void reset_dt() override;
virtual double memory_usage(); double memory_usage() override;
private: private:
double *_dtfm, *_inertia0, *_inertia1, *_inertia2; double *_dtfm, *_inertia0, *_inertia1, *_inertia2;

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